2-(4-fluorophenyl)-5-(14-methoxy-3,10,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide

C33H28FN5O3S — CID 144681513

IUPAC2-(4-fluorophenyl)-5-(14-methoxy-3,10,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)SC)c(-c3ccc4c(n3)-c3cc5nc(OC)ccc5n3CC4)cc12
InChIInChI=1S/C33H28FN5O3S/c1-35-33(40)30-22-15-21(26(38(2)43-4)17-28(22)42-32(30)19-5-8-20(34)9-6-19)23-10-7-18-13-14-39-25-11-12-29(41-3)36-24(25)16-27(39)31(18)37-23/h5-12,15-17H,13-14H2,1-4H3,(H,35,40)
InChIKeySVIIOWOGOXVOBI-UHFFFAOYSA-N
MW593.68 g/mol
LogP6.96
Rot. Bonds6

About 2-(4-fluorophenyl)-5-(14-methoxy-3,10,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-5-(14-methoxy-3,10,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 144681513) has the molecular formula C33H28FN5O3S and a molecular weight of 593.68 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-(14-methoxy-3,10,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-(14-methoxy-3,10,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide
PubChem CID144681513
Molecular FormulaC33H28FN5O3S
Molecular Weight593.68 g/mol
Exact Mass593.19
IUPAC Name2-(4-fluorophenyl)-5-(14-methoxy-3,10,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)SC)c(-c3ccc4c(n3)-c3cc5nc(OC)ccc5n3CC4)cc12
InChIInChI=1S/C33H28FN5O3S/c1-35-33(40)30-22-15-21(26(38(2)43-4)17-28(22)42-32(30)19-5-8-20(34)9-6-19)23-10-7-18-13-14-39-25-11-12-29(41-3)36-24(25)16-27(39)31(18)37-23/h5-12,15-17H,13-14H2,1-4H3,(H,35,40)
InChIKeySVIIOWOGOXVOBI-UHFFFAOYSA-N
XLogP6.96
TPSA85.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.68
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(4-fluorophenyl)-5-(14-methoxy-3,10,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide with MolForge

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Related Compounds

2-(4-fluorophenyl)-5-(14-methoxy-3,10,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 90341179
5-(16-fluoro-3,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide
CID 144681439
5-(17-fluoro-3,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide
CID 138645522
5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(6-oxo-1H-pyridin-3-yl)-1-benzofuran-3-carboxamide
CID 144681438
5-(14,15-difluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 71543671
6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-(12-methyl-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-1-benzofuran-3-carboxamide
CID 118573594
5-(11-fluoro-5,6,8,9-tetrahydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-2-(2-methyl-4,5-dihydro-1,3-thiazol-5-yl)-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide
CID 138645153
2-(3,5-dimethyl-1H-pyrazol-4-yl)-5-(11-fluoro-5,6,8,9-tetrahydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide
CID 138645525
6-(dimethylamino)-5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-2-(4-fluorophenyl)-N-methylpyrazolo[1,5-a]pyridine-3-carboxamide
CID 144681451
5-[1-(4-fluorobenzenecarboximidoyl)-6-imino-3-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide
CID 134405375
5-(15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-2-[6-(4-fluorophenoxy)-3-pyridinyl]-N-methyl-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carboxamide;methanol
CID 144679884
2-chloro-11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridine;2-[4-(difluoromethyl)phenyl]-5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide;N-[2-[4-(difluoromethyl)phenyl]-3-propanoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide
CID 159899553

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-(14-methoxy-3,10,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-5-(14-methoxy-3,10,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide (CID 144681513) is 2-(4-fluorophenyl)-5-(14-methoxy-3,10,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-5-(14-methoxy-3,10,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-5-(14-methoxy-3,10,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)SC)c(-c3ccc4c(n3)-c3cc5nc(OC)ccc5n3CC4)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-5-(14-methoxy-3,10,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide?
The InChIKey is SVIIOWOGOXVOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28FN5O3S/c1-35-33(40)30-22-15-21(26(38(2)43-4)17-28(22)42-32(30)19-5-8-20(34)9-6-19)23-10-7-18-13-14-39-25-11-12-29(41-3)36-24(25)16-27(39)31(18)37-23/h5-12,15-17H,13-14H2,1-4H3,(H,35,40).
What are the key properties of 2-(4-fluorophenyl)-5-(14-methoxy-3,10,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-5-(14-methoxy-3,10,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 593.68 g/mol, XLogP of 6.96, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-(14-methoxy-3,10,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 144681513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).